[(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate

C25H28O4 — CID 100992403

IUPAC[(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate
SMILESCC(=O)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C(O)(c1ccccc1)c1ccccc1)C2(C)C
InChIInChI=1S/C25H28O4/c1-17(26)22(27)29-21-16-20-14-15-24(21,23(20,2)3)25(28,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-21,28H,14-16H2,1-3H3/t20-,21-,24-/m0/s1
InChIKeyLYTYZGAYPXOCRX-HFMPRLQTSA-N
MW392.50 g/mol
LogP4.25
Rot. Bonds5

About [(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate

[(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate (PubChem CID 100992403) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is [(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate
PubChem CID100992403
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name[(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate
SMILESCC(=O)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C(O)(c1ccccc1)c1ccccc1)C2(C)C
InChIInChI=1S/C25H28O4/c1-17(26)22(27)29-21-16-20-14-15-24(21,23(20,2)3)25(28,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-21,28H,14-16H2,1-3H3/t20-,21-,24-/m0/s1
InChIKeyLYTYZGAYPXOCRX-HFMPRLQTSA-N
XLogP4.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 135079921
[(1S,2R,4R)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3-dimethyloxirane-2-carboxylate
CID 102073106
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
CID 165367546
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
[(1S,2R,4R)-7,7-dimethyl-1-prop-2-enyl-2-bicyclo[2.2.1]heptanyl] 2-oxo-2-phenylacetate
CID 101392434
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate?
The IUPAC name of [(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate (CID 100992403) is [(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate.
What is the SMILES notation for [(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate?
The canonical SMILES for [(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate is CC(=O)C(=O)O[C@H]1C[C@@H]2CC[C@@]1(C(O)(c1ccccc1)c1ccccc1)C2(C)C.
What is the InChIKey of [(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate?
The InChIKey is LYTYZGAYPXOCRX-HFMPRLQTSA-N. The full InChI is InChI=1S/C25H28O4/c1-17(26)22(27)29-21-16-20-14-15-24(21,23(20,2)3)25(28,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-21,28H,14-16H2,1-3H3/t20-,21-,24-/m0/s1.
What are the key properties of [(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate?
[(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate has a molecular weight of 392.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-1-[hydroxy(diphenyl)methyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate is sourced from PubChem (CID 100992403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).